2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C12H13FN2O4S2 — CID 63287865

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O4S2/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeySKHCQSROAPKCEQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.18
Rot. Bonds7

About 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 63287865) has the molecular formula C12H13FN2O4S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID63287865
Molecular FormulaC12H13FN2O4S2
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O4S2/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeySKHCQSROAPKCEQ-UHFFFAOYSA-N
XLogP1.18
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114517795
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114165907

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 63287865) is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SKHCQSROAPKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S2/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63287865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).